tert-butyl [4-[2-[4-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]ethyl]piperidin-1-yl] carbonate

C31H39N7O5 — CID 89429089

IUPACtert-butyl [4-[2-[4-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]ethyl]piperidin-1-yl] carbonate
SMILESCC(C)(C)OC(=O)ON1CCC(CCn2cc(Nc3nccc(-c4ccc(OC5CCOCC5)c(C#N)c4)n3)cn2)CC1
InChIInChI=1S/C31H39N7O5/c1-31(2,3)42-30(39)43-38-14-8-22(9-15-38)7-13-37-21-25(20-34-37)35-29-33-12-6-27(36-29)23-4-5-28(24(18-23)19-32)41-26-10-16-40-17-11-26/h4-6,12,18,20-22,26H,7-11,13-17H2,1-3H3,(H,33,35,36)
InChIKeyGDFNXNLLAIISNQ-UHFFFAOYSA-N
MW589.70 g/mol
LogP5.48
Rot. Bonds9

About tert-butyl [4-[2-[4-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]ethyl]piperidin-1-yl] carbonate

tert-butyl [4-[2-[4-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]ethyl]piperidin-1-yl] carbonate (PubChem CID 89429089) has the molecular formula C31H39N7O5 and a molecular weight of 589.70 g/mol. Its IUPAC name is tert-butyl [4-[2-[4-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]ethyl]piperidin-1-yl] carbonate.

Molecular Properties

Compound Nametert-butyl [4-[2-[4-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]ethyl]piperidin-1-yl] carbonate
PubChem CID89429089
Molecular FormulaC31H39N7O5
Molecular Weight589.70 g/mol
Exact Mass589.30
IUPAC Nametert-butyl [4-[2-[4-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]ethyl]piperidin-1-yl] carbonate
SMILESCC(C)(C)OC(=O)ON1CCC(CCn2cc(Nc3nccc(-c4ccc(OC5CCOCC5)c(C#N)c4)n3)cn2)CC1
InChIInChI=1S/C31H39N7O5/c1-31(2,3)42-30(39)43-38-14-8-22(9-15-38)7-13-37-21-25(20-34-37)35-29-33-12-6-27(36-29)23-4-5-28(24(18-23)19-32)41-26-10-16-40-17-11-26/h4-6,12,18,20-22,26H,7-11,13-17H2,1-3H3,(H,33,35,36)
InChIKeyGDFNXNLLAIISNQ-UHFFFAOYSA-N
XLogP5.48
TPSA136.65 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500589.70
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze tert-butyl [4-[2-[4-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]ethyl]piperidin-1-yl] carbonate with MolForge

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Related Compounds

tert-butyl N-[[4-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]amino]phenyl]methyl]carbamate
CID 67114689
5-(2-chloropyrimidin-4-yl)-2-(oxan-4-yloxy)benzonitrile;methane;1-(3-methoxypropyl)pyrazol-4-amine;5-[2-[[1-(3-methoxypropyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile
CID 158990327
2-(oxan-4-yloxy)-5-[2-(pyridin-4-ylamino)pyrimidin-4-yl]benzonitrile
CID 66571025
2-(oxan-4-yloxy)-5-[2-[(2-pyrrolidin-1-ylpyrimidin-5-yl)amino]pyrimidin-4-yl]benzonitrile
CID 66570877
5-[2-[(2-morpholin-4-yl-4-pyridinyl)amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile
CID 66571150
5-[2-(4-aminoanilino)pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile
CID 67114718
N-[[4-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]amino]phenyl]methyl]methanesulfonamide
CID 67115599
N-[3-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]amino]phenyl]-1-methylpyrazole-3-carboxamide
CID 67114837
2-(oxan-4-yloxy)-5-[2-[(6-pyrrolidin-1-yl-3-pyridinyl)amino]pyrimidin-4-yl]benzonitrile
CID 66570879
4-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]amino]-2-methoxybenzamide
CID 67114623
5-[2-[(5-methyl-1,2-oxazol-3-yl)amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile
CID 71295372
5-[2-[[1-methyl-3-(4-methylpiperazine-1-carbonyl)pyrazol-5-yl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile
CID 70874158

Frequently Asked Questions

What is the IUPAC name of tert-butyl [4-[2-[4-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]ethyl]piperidin-1-yl] carbonate?
The IUPAC name of tert-butyl [4-[2-[4-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]ethyl]piperidin-1-yl] carbonate (CID 89429089) is tert-butyl [4-[2-[4-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]ethyl]piperidin-1-yl] carbonate.
What is the SMILES notation for tert-butyl [4-[2-[4-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]ethyl]piperidin-1-yl] carbonate?
The canonical SMILES for tert-butyl [4-[2-[4-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]ethyl]piperidin-1-yl] carbonate is CC(C)(C)OC(=O)ON1CCC(CCn2cc(Nc3nccc(-c4ccc(OC5CCOCC5)c(C#N)c4)n3)cn2)CC1.
What is the InChIKey of tert-butyl [4-[2-[4-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]ethyl]piperidin-1-yl] carbonate?
The InChIKey is GDFNXNLLAIISNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N7O5/c1-31(2,3)42-30(39)43-38-14-8-22(9-15-38)7-13-37-21-25(20-34-37)35-29-33-12-6-27(36-29)23-4-5-28(24(18-23)19-32)41-26-10-16-40-17-11-26/h4-6,12,18,20-22,26H,7-11,13-17H2,1-3H3,(H,33,35,36).
What are the key properties of tert-butyl [4-[2-[4-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]ethyl]piperidin-1-yl] carbonate?
tert-butyl [4-[2-[4-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]ethyl]piperidin-1-yl] carbonate has a molecular weight of 589.70 g/mol, XLogP of 5.48, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl [4-[2-[4-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]ethyl]piperidin-1-yl] carbonate is sourced from PubChem (CID 89429089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).